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HoSi3OsRu

Alexandria ALEX

Alex-ID: agm005043545 · 空间群: Cmcm (#63)

基础信息

化学式
HoSi3OsRu
Alex-ID
agm005043545
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
234.12
ų
晶胞参数 a
5.3525
Å
晶胞参数 b
7.6180
Å
晶胞参数 c
6.8903
Å
α 角
123.56
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HoSi3OsRu
Ho
2.00 · 16.7%
Si
6.00 · 50.0%
Os
2.00 · 16.7%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.4105
eV/atom
形成能
-0.3484
eV/atom
校正后总能量
-86.8866
eV
原始总能量
-86.8866
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
4.4713
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_385_spg63

分解产物

Ho2Si5Ru3 Ho2Si5Os3 Si3Ru2 Ho(SiRu)2

计算时间

2022-07-07 07:15:25.354880

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005043545).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005043545
data_agm005043545
_cell_length_a     5.35251
_cell_length_b     7.61800
_cell_length_c     6.89034
_cell_angle_alpha  123.55950
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.12457
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.75000 0.29077 0.58154 1.00000
  Ho2 Ho 0.25000 0.70923 0.41846 1.00000
  Si1 Si 0.25000 0.24622 0.49244 1.00000
  Si2 Si 0.00000 0.24803 1.00000 1.00000
  Si3 Si 0.50000 0.75197 0.00000 1.00000
  Si4 Si 0.50000 0.24803 1.00000 1.00000
  Si5 Si 0.00000 0.75197 0.00000 1.00000
  Si6 Si 0.75000 0.75378 0.50756 1.00000
  Os1 Os 0.25000 0.43904 0.87808 1.00000
  Os2 Os 0.75000 0.56096 0.12192 1.00000
  Ru1 Ru 0.25000 0.05870 0.11740 1.00000
  Ru2 Ru 0.75000 0.94130 0.88260 1.00000
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